6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid

C11H16FN3O2 — CID 104605928

IUPAC6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid
SMILESCC(CCNc1ncc(F)cn1)CCC(=O)O
InChIInChI=1S/C11H16FN3O2/c1-8(2-3-10(16)17)4-5-13-11-14-6-9(12)7-15-11/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyXGPVFHPBSFCHRK-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.92
Rot. Bonds7

About 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid

6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid (PubChem CID 104605928) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid
PubChem CID104605928
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid
SMILESCC(CCNc1ncc(F)cn1)CCC(=O)O
InChIInChI=1S/C11H16FN3O2/c1-8(2-3-10(16)17)4-5-13-11-14-6-9(12)7-15-11/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyXGPVFHPBSFCHRK-UHFFFAOYSA-N
XLogP1.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72931863
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 87339029
(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589855
(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589951
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid
CID 89401843
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoic acid
CID 89401934
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid
CID 89401974
2-[3-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
CID 91387208
1-(5-Fluoro-2-pyrimidinyl)-2-methyl-4-piperidinecarboxylic acid
CID 106742541

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid?
The IUPAC name of 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid (CID 104605928) is 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid is CC(CCNc1ncc(F)cn1)CCC(=O)O.
What is the InChIKey of 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid?
The InChIKey is XGPVFHPBSFCHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-8(2-3-10(16)17)4-5-13-11-14-6-9(12)7-15-11/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid?
6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid has a molecular weight of 241.27 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoropyrimidin-2-yl)amino]-4-methylhexanoic acid is sourced from PubChem (CID 104605928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).